1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 496846
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1c(N2CC(CC2)O)ccnc1c1cc2c(OCCO2)cc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O3/c20-12-4-6-19(10-12)15-3-5-17-16(18-15)11-1-2-13-14(9-11)22-8-7-21-13/h1-3,5,9,12,20H,4,6-8,10H2
• InChIKey: OJAYDZKYEMOIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6466801
• LogD (pH = 7.4): 1.9243908
• Log P: 1.9294429
• 摩尔折射率: 92.6918 cm^3
• 极化性: 31.51938 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.0
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2